ACYP_STAA8 Loading...

Acylphosphatase

AlphaFold DB , UniProt , Accession Q2FYM9, Species STAA8 (Staphylococcus aureus (strain NCTC 8325 / PS 47)), Gene acyP, Length 89 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M92.5Very high97.3Very high128 Ų12844.4 Ų44.463%0.63121%0.208SC*.  0139.40-79.9-170.1-62.700108.7G47 D48 D49 L79M1-G47 CarbonylContact C-O 3.51Å; M1-G47 WeakPolarHBondContact CA-O 3.37Å; M1-D48 WeakPolarHBondContact CG-OD1 3.32Å; M1-D49 VanDerWaalsContact C-OD1 3.29Å; M1-D49 WeakPolarHBondContact CA-OD1 3.37Å; M1-D49 PolarHBondContact N-OD1 3.04Å; M1-L79 HydrophobicContact CB-CD1 4.41Å; M1-L79 HydrophobicContact CB-CD2 4.12Å; M1-L79 HydrophobicContact CE-CD1 4.16Å
2R97.3Very high97.3Very high59 Ų5940.8 Ų40.822%0.22319%0.192CC..EExtended strand (participates in β ladder)trans-123.8150.1174.4-68.8173.363.3177.7-6.8109.5Q46 G47 I52 E53 E76R2-Q46 WeakPolarHBondContact O-CA 3.43Å; R2-Q46 VanDerWaalsContact O-CG 3.31Å; R2-Q46 WeakPolarHBondContact O-CG 3.2Å; R2-G47 PolarHBondContact N-O 3.15Å; R2-G47 PolarHBondContact O-N 2.76Å; R2-G47 VanDerWaalsContact O-N 3.08Å; R2-I52 HydrophobicContact CB-CG1 4.4Å; R2-I52 HydrophobicContact CB-CG2 4.29Å; R2-E53 IonicContact CZ-OE1 3.75Å; R2-E53 IonicContact CZ-OE2 2.95Å; R2-E53 IonicContact NE-OE2 2.58Å; R2-E53 IonicContact NH1-OE1 3.97Å; R2-E53 PolarHBondContact NH1-OE1 2.95Å; R2-E53 IonicContact NH1-OE2 3.61Å; R2-E53 PolarHBondContact NH1-OE2 3.04Å; R2-E76 IonicContact CZ-OE1 2.71Å; R2-E76 IonicContact NE-OE1 3.23Å; R2-E76 PolarHBondContact NE-OE1 3.34Å; R2-E76 IonicContact NE-OE2 3.09Å; R2-E76 IonicContact NH2-OE1 2.89Å; R2-E76 PolarHBondContact NH2-OE1 3.42Å
3H98.3Very high97.1Very high13 Ų1343.3 Ų43.36%0.0620%0.203CC..EExtended strand (participates in β ladder)trans-126.9123.8169.2178.5-150.7000107A45 Q46 L77 E78 L79H3-A45 CarbonylContact C-O 3.45Å; H3-A45 WeakPolarHBondContact CA-O 3.36Å; H3-A45 PolarHBondContact CD2-O 3.37Å; H3-Q46 HydrophobicContact CB-CB 4.09Å; H3-Q46 HydrophobicContact CB-CG 3.98Å; H3-L77 HydrophobicContact CB-CB 4.38Å; H3-L77 PolarHBondContact O-N 3.2Å; H3-E78 PolarHBondContact ND1-O 3.07Å; H3-L79 HydrophobicContact CB-CD2 3.92Å
4I98.4Very high96.9Very high0 Ų046.5 Ų46.50%025%0.253CS..EExtended strand (participates in β ladder)trans-125.2155.3-173.167.8172.2000111L6 Y44 A45 I52 I56 L74 E75 E76I4-L6 HydrophobicContact CD1-CB 4.38Å; I4-Y44 WeakPolarHBondContact O-CA 3.38Å; I4-A45 HydrophobicContact CD1-CB 4.16Å; I4-A45 HydrophobicContact CG1-CB 3.82Å; I4-A45 WeakPolarHBondContact CG1-O 3.31Å; I4-A45 PolarHBondContact N-O 3.06Å; I4-A45 PolarHBondContact O-N 3.13Å; I4-I52 HydrophobicContact CD1-CG2 4.13Å; I4-I52 HydrophobicContact CG2-CG2 4.26Å; I4-I56 HydrophobicContact CD1-CD1 3.66Å; I4-I56 HydrophobicContact CD1-CG1 3.46Å; I4-I56 VanDerWaalsContact CD1-CG1 3.46Å; I4-L74 HydrophobicContact CD1-CD1 3.94Å; I4-E75 CarbonylContact C-O 3.48Å; I4-E75 VanDerWaalsContact CA-O 3.26Å; I4-E75 WeakPolarHBondContact CA-O 3.31Å; I4-E76 VanDerWaalsContact CG2-OE1 3.27Å; I4-E76 WeakPolarHBondContact CG2-OE1 3.34Å
5H98.6Very high96.8Very high19 Ų1944.5 Ų44.59%0.08824%0.243CC..EExtended strand (participates in β ladder)trans-112.9121.5160.7173-143.3000108.6Q7 E42 I43 Y44 L74 E75 L77H5-Q7 WeakPolarHBondContact NE2-CG 3.34Å; H5-E42 IonicContact CD2-OE1 3.2Å; H5-E42 IonicContact CE1-OE1 3.05Å; H5-E42 WeakPolarHBondContact NE2-CG 3.42Å; H5-E42 IonicContact NE2-OE1 2.93Å; H5-E42 PolarHBondContact NE2-OE1 3.15Å; H5-E42 VanDerWaalsContact NE2-OE1 3.09Å; H5-I43 CarbonylContact C-O 3.56Å; H5-I43 WeakPolarHBondContact CA-O 3.34Å; H5-Y44 HydrophobicContact CB-CD1 4.11Å; H5-Y44 HydrophobicContact CB-CE1 3.86Å; H5-Y44 AromaticContact CD2-CE1 3.83Å; H5-Y44 AromaticContact CD2-CE2 3.99Å; H5-Y44 AromaticContact CD2-CZ 3.61Å; H5-Y44 AromaticContact CG-CE1 3.83Å; H5-Y44 AromaticContact CG-CZ 4Å; H5-L74 WeakPolarHBondContact O-CA 3.43Å; H5-E75 HydrophobicContact CB-CB 4.39Å; H5-E75 PolarHBondContact N-O 3.19Å; H5-E75 IonicContact ND1-OE2 3.67Å; H5-E75 PolarHBondContact O-N 3.37Å; H5-L77 HydrophobicContact CB-CD1 3.82Å; H5-L77 HydrophobicContact CB-CD2 4.44Å; H5-L77 HydrophobicContact CB-CG 4.16Å
6L98.6Very high96.7Very high0 Ų044.1 Ų44.10%025%0.252CS..EExtended strand (participates in β ladder)trans-121.7119.9-177.917567.5000109.5I4 V8 I43 V59 I60 H72 Q73 L74I4-L6 HydrophobicContact CD1-CB 4.38Å; L6-V8 HydrophobicContact CD1-CG2 4.4Å; L6-V8 HydrophobicContact CD2-CG2 4.06Å; L6-V8 HydrophobicContact CG-CG2 3.85Å; L6-I43 HydrophobicContact CB-CB 4.2Å; L6-I43 HydrophobicContact CD2-CD1 4.13Å; L6-I43 PolarHBondContact N-O 2.71Å; L6-I43 PolarHBondContact O-N 2.89Å; L6-V59 HydrophobicContact CD2-CB 4.36Å; L6-V59 HydrophobicContact CD2-CG1 3.92Å; L6-I60 HydrophobicContact CD1-CG2 4.47Å; L6-I60 HydrophobicContact CD2-CG2 4.5Å; L6-H72 HydrophobicContact CD1-CB 3.98Å; L6-Q73 WeakPolarHBondContact CA-O 3.35Å; L6-Q73 WeakPolarHBondContact CD1-O 3.37Å; L6-L74 HydrophobicContact CD1-CB 4.38Å; L6-L74 HydrophobicContact CD1-CD1 4.44Å
7Q98.4Very high96.7Very high34 Ų3441.6 Ų41.616%0.15924%0.238CC..EExtended strand (participates in β ladder)trans-104.3128.8172.2-58.6178-58.700108.9H5 F9 Y40 H72 Q73H5-Q7 WeakPolarHBondContact NE2-CG 3.34Å; Q7-F9 HydrophobicContact CB-CE2 3.82Å; Q7-F9 HydrophobicContact CB-CZ 4.1Å; Q7-Y40 HydrophobicContact CB-CD2 3.9Å; Q7-Y40 HydrophobicContact CB-CE2 4Å; Q7-Y40 HydrophobicContact CG-CD2 4.18Å; Q7-Y40 HydrophobicContact CG-CE2 3.74Å; Q7-Y40 PolarHBondContact NE2-OH 3.31Å; Q7-Y40 VanDerWaalsContact NE2-OH 3.15Å; Q7-H72 CarbonylContact O-C 3.53Å; Q7-H72 WeakPolarHBondContact O-CA 3.4Å; Q7-H72 WeakPolarHBondContact O-CB 3.37Å; Q7-Q73 HydrophobicContact CB-CB 4.38Å; Q7-Q73 PolarHBondContact N-O 3.39Å; Q7-Q73 PolarHBondContact O-N 2.91Å
8V98.1Very high96.8Very high0 Ų043.8 Ų43.80%024%0.242CC..EExtended strand (participates in β ladder)trans-121.2122.9-175.3-1700000110.2L6 V12 F17 Y40 V41 I43 V59 V69L6-V8 HydrophobicContact CD1-CG2 4.4Å; L6-V8 HydrophobicContact CD2-CG2 4.06Å; L6-V8 HydrophobicContact CG-CG2 3.85Å; V8-V12 HydrophobicContact CG1-CG1 3.9Å; V8-F17 HydrophobicContact CB-CE1 4.42Å; V8-F17 HydrophobicContact CB-CZ 4.4Å; V8-F17 HydrophobicContact CG1-CE1 4.34Å; V8-F17 HydrophobicContact CG1-CZ 3.85Å; V8-F17 HydrophobicContact CG2-CE1 4.47Å; V8-Y40 WeakPolarHBondContact O-CA 3.09Å; V8-Y40 VanDerWaalsContact O-CB 3.3Å; V8-Y40 WeakPolarHBondContact O-CB 3.2Å; V8-V41 PolarHBondContact N-O 2.97Å; V8-V41 PolarHBondContact O-N 3.43Å; V8-I43 HydrophobicContact CG2-CD1 4Å; V8-V59 HydrophobicContact CG2-CG1 3.87Å; V8-V69 HydrophobicContact CG1-CB 4.15Å; V8-V69 HydrophobicContact CG1-CG1 3.54Å; V8-V69 HydrophobicContact CG1-CG2 3.56Å
9F97.9Very high96.8Very high40 Ų4048.3 Ų48.318%0.17526%0.256CS..EExtended strand (participates in β ladder)trans-110.5157.4-176.7-56.7-94.6000111.6Q7 Y40 V69 T70 S71 Q73Q7-F9 HydrophobicContact CB-CE2 3.82Å; Q7-F9 HydrophobicContact CB-CZ 4.1Å; F9-Y40 HydrophobicContact CD1-CG 4.28Å; F9-Y40 AromaticContact CE1-CD1 3.88Å; F9-Y40 HydrophobicContact CE1-CD1 3.88Å; F9-Y40 AromaticContact CE1-CG 3.81Å; F9-Y40 HydrophobicContact CE1-CG 3.81Å; F9-Y40 HydrophobicContact CZ-CD1 4.42Å; F9-Y40 HydrophobicContact CZ-CG 4.18Å; F9-V69 WeakPolarHBondContact O-CA 3.43Å; F9-T70 PolarHBondContact O-N 2.92Å; F9-T70 PolarHBondContact O-OG1 2.91Å; F9-S71 WeakPolarHBondContact CB-OG 3.46Å; F9-S71 PolarHBondContact N-O 3.23Å; F9-Q73 HydrophobicContact CE2-CG 4.15Å
10G96.2Very high96.8Very high33 Ų3348.9 Ų48.934%0.3426%0.256SS..EExtended strand (participates in β ladder)trans121.2-148177.800000112V12 N68 T70G10-V12 VanDerWaalsContact C-N 3.3Å; G10-V12 PolarHBondContact O-N 3.49Å; G10-N68 CarbonylContact C-O 3.54Å; G10-N68 WeakPolarHBondContact CA-O 3.09Å; G10-T70 VanDerWaalsContact CA-OG1 3.32Å; G10-T70 WeakPolarHBondContact CA-OG1 3.47Å; G10-T70 PolarHBondContact N-OG1 2.87Å
11R96.4Very high96.9Very high162 Ų16246.6 Ų46.661%0.61124%0.244SC*.EExtended strand (participates in β ladder)trans-82.380.2173-171.1-175.2176.5176.8-2.6109.3V15 S67 N68R11-V15 HydrophobicContact CG-CG1 4.06Å; R11-S67 WeakPolarHBondContact O-CA 3.37Å; R11-S67 WeakPolarHBondContact O-CB 3.35Å; R11-N68 HydrophobicContact CB-CB 4.16Å; R11-N68 PolarHBondContact N-O 3.05Å; R11-N68 PolarHBondContact O-N 3.02Å
12V96.6Very high97.2Very high2 Ų243.1 Ų43.11%0.01223%0.226CC..  trans-118.9-11-175.5-64.20000113.7V8 G10 F17 V41 V69V8-V12 HydrophobicContact CG1-CG1 3.9Å; G10-V12 VanDerWaalsContact C-N 3.3Å; G10-V12 PolarHBondContact O-N 3.49Å; V12-F17 HydrophobicContact CB-CD1 4.45Å; V12-F17 HydrophobicContact CB-CD2 4.15Å; V12-F17 HydrophobicContact CB-CE2 4.44Å; V12-F17 HydrophobicContact CB-CG 4.16Å; V12-F17 HydrophobicContact CG1-CD2 4.08Å; V12-F17 HydrophobicContact CG1-CE2 3.92Å; V12-F17 HydrophobicContact CG1-CZ 4.22Å; V12-F17 WeakPolarHBondContact O-CB 3.47Å; V12-V41 HydrophobicContact CB-CB 4.49Å; V12-V41 HydrophobicContact CB-CG2 3.84Å; V12-V41 HydrophobicContact CG2-CB 4.29Å; V12-V41 HydrophobicContact CG2-CG2 3.7Å; V12-V69 HydrophobicContact CG1-CG2 4.2Å
13Q94.8Very high97.1Very high73 Ų7346.4 Ų46.434%0.34124%0.239SC..SBendtrans-105.4150.8177.2-58.4-172.61.900111.8V15 N36 D38 Y40 V41Q13-V15 PolarHBondContact O-N 2.88Å; Q13-V15 VanDerWaalsContact O-N 3.17Å; Q13-N36 HydrophobicContact CG-CB 4.43Å; Q13-D38 PolarHBondContact NE2-O 3.12Å; Q13-Y40 PolarHBondContact NE2-O 3Å; Q13-V41 HydrophobicContact CG-CG2 4.48Å
14G94.4Very high97.1Very high88 Ų8847 Ų4791%0.90724%0.242SC*.SBendtrans68.88-178.300000115.2
15V95.4Very high97.1Very high16 Ų1647 Ų4710%0.09724%0.242CC..SBendtrans-116.712.8-176.3-62.80000113R11 Q13 F17 S64 A66R11-V15 HydrophobicContact CG-CG1 4.06Å; Q13-V15 PolarHBondContact O-N 2.88Å; Q13-V15 VanDerWaalsContact O-N 3.17Å; V15-F17 VanDerWaalsContact C-N 3.27Å; V15-F17 HydrophobicContact CG2-CB 4.11Å; V15-F17 PolarHBondContact O-N 3.45Å; V15-S64 VanDerWaalsContact O-CB 3.25Å; V15-S64 WeakPolarHBondContact O-CB 3.39Å; V15-S64 PolarHBondContact O-OG 2.91Å; V15-A66 HydrophobicContact CB-CB 4Å; V15-A66 HydrophobicContact CG1-CB 4.12Å; V15-A66 WeakPolarHBondContact CG1-O 3.45Å
16G95.8Very high97Very high38 Ų3852.3 Ų52.339%0.39227%0.268SS..SBendtrans73.812.3-177.400000114.7R18 Y19 F20G16-R18 PolarHBondContact O-N 2.87Å; G16-Y19 WeakPolarHBondContact O-CB 3.46Å; G16-Y19 PolarHBondContact O-N 2.69Å; G16-F20 WeakPolarHBondContact O-CD2 3.49Å; G16-F20 PolarHBondContact O-N 3.05Å; G16-F20 VanDerWaalsContact O-N 3.15Å
17F97.1Very high96.9Very high3 Ų358 Ų581%0.01330%0.299CS..Hα-helixtrans-50.2-51.2-174.4-161.9-91.8000112.7V8 V12 V15 Y19 F20 T21 V41 I43 V59 A63 V69V8-F17 HydrophobicContact CB-CE1 4.42Å; V8-F17 HydrophobicContact CB-CZ 4.4Å; V8-F17 HydrophobicContact CG1-CE1 4.34Å; V8-F17 HydrophobicContact CG1-CZ 3.85Å; V8-F17 HydrophobicContact CG2-CE1 4.47Å; V12-F17 HydrophobicContact CB-CD1 4.45Å; V12-F17 HydrophobicContact CB-CD2 4.15Å; V12-F17 HydrophobicContact CB-CE2 4.44Å; V12-F17 HydrophobicContact CB-CG 4.16Å; V12-F17 HydrophobicContact CG1-CD2 4.08Å; V12-F17 HydrophobicContact CG1-CE2 3.92Å; V12-F17 HydrophobicContact CG1-CZ 4.22Å; V12-F17 WeakPolarHBondContact O-CB 3.47Å; V15-F17 VanDerWaalsContact C-N 3.27Å; V15-F17 HydrophobicContact CG2-CB 4.11Å; V15-F17 PolarHBondContact O-N 3.45Å; F17-Y19 VanDerWaalsContact C-N 3.31Å; F17-Y19 PolarHBondContact O-N 3.39Å; F17-F20 PolarHBondContact O-N 2.92Å; F17-F20 VanDerWaalsContact O-N 3.1Å; F17-T21 WeakPolarHBondContact CD1-OG1 3.35Å; F17-T21 WeakPolarHBondContact CE1-OG1 3.2Å; F17-T21 WeakPolarHBondContact O-CB 3.27Å; F17-T21 PolarHBondContact O-N 2.91Å; F17-T21 PolarHBondContact O-OG1 2.85Å; F17-V41 HydrophobicContact CD1-CB 4.14Å; F17-V41 HydrophobicContact CD1-CG1 3.89Å; F17-V41 HydrophobicContact CD1-CG2 4Å; F17-V41 HydrophobicContact CE1-CB 4.31Å; F17-V41 HydrophobicContact CE1-CG1 4.1Å; F17-I43 HydrophobicContact CE1-CD1 4.42Å; F17-V59 HydrophobicContact CE1-CG1 3.96Å; F17-V59 HydrophobicContact CZ-CG1 3.78Å; F17-A63 HydrophobicContact CD2-CB 4.1Å; F17-A63 HydrophobicContact CE1-CB 4.46Å; F17-A63 HydrophobicContact CE2-CB 3.86Å; F17-A63 HydrophobicContact CG-CB 4.49Å; F17-A63 HydrophobicContact CZ-CB 4.05Å; F17-V69 HydrophobicContact CE2-CG2 3.91Å; F17-V69 HydrophobicContact CZ-CG2 4.13Å
18R97.6Very high96.8Very high80 Ų8059.8 Ų59.830%0.30231%0.305SS..Hα-helixtrans-53.3-43.7177.4-58.6-168.2-72.1164.3-0.4113.7G16 T21 Q22 V34 N36 S88 I89G16-R18 PolarHBondContact O-N 2.87Å; R18-T21 PolarHBondContact O-N 2.95Å; R18-Q22 WeakPolarHBondContact O-CB 3.36Å; R18-Q22 PolarHBondContact O-N 2.95Å; R18-V34 HydrophobicContact CB-CG1 4.03Å; R18-V34 HydrophobicContact CB-CG2 4.25Å; R18-V34 HydrophobicContact CG-CG1 4.5Å; R18-V34 HydrophobicContact CG-CG2 4.01Å; R18-N36 WeakPolarHBondContact CD-OD1 3.49Å; R18-N36 WeakPolarHBondContact CG-OD1 3.31Å; R18-S88 WeakPolarHBondContact CB-OG 3.32Å; R18-I89 PolarHBondContact NH1-O 2.82Å; R18-I89 PolarHBondContact NH1-OXT 2.92Å
19Y96.9Very high96.7Very high130 Ų13066 Ų6651%0.5134%0.338SS..Hα-helixtrans-63.5-46178.4168.6-100.2000111.4G16 F17 Q22 R23G16-Y19 WeakPolarHBondContact O-CB 3.46Å; G16-Y19 PolarHBondContact O-N 2.69Å; F17-Y19 VanDerWaalsContact C-N 3.31Å; F17-Y19 PolarHBondContact O-N 3.39Å; Y19-Q22 PolarHBondContact O-N 3.4Å; Y19-R23 HydrophobicContact CE1-CG 4.44Å; Y19-R23 HydrophobicContact CE2-CG 4.46Å; Y19-R23 WeakPolarHBondContact O-CG 3.26Å; Y19-R23 PolarHBondContact O-N 3.35Å; Y19-R23 VanDerWaalsContact O-N 3.08Å
20F97.4Very high96.7Very high60 Ų6064.4 Ų64.426%0.26333%0.331SS..Hα-helixtrans-68.6-41.8178.1-75.8-83.2000112G16 F17 Q22 R23 I24 A63G16-F20 WeakPolarHBondContact O-CD2 3.49Å; G16-F20 PolarHBondContact O-N 3.05Å; G16-F20 VanDerWaalsContact O-N 3.15Å; F17-F20 PolarHBondContact O-N 2.92Å; F17-F20 VanDerWaalsContact O-N 3.1Å; F20-Q22 VanDerWaalsContact C-N 3.3Å; F20-Q22 PolarHBondContact O-N 3.35Å; F20-R23 WeakPolarHBondContact O-CB 3.33Å; F20-R23 PolarHBondContact O-N 3.21Å; F20-I24 WeakPolarHBondContact O-CG1 3.46Å; F20-I24 PolarHBondContact O-N 3.08Å; F20-A63 HydrophobicContact CB-CB 3.96Å; F20-A63 WeakPolarHBondContact CB-O 3.32Å; F20-A63 WeakPolarHBondContact CD1-O 3.31Å; F20-A63 VanDerWaalsContact CG-O 3.29Å; F20-A63 WeakPolarHBondContact CG-O 3.35Å
21T98.2Very high96.8Very high0 Ų064.2 Ų64.20%032%0.323CS..Hα-helixtrans-54.5-47.1173-59.60000111.1F17 R18 R23 I24 A25 V34 I43 F55 V59 F86F17-T21 WeakPolarHBondContact CD1-OG1 3.35Å; F17-T21 WeakPolarHBondContact CE1-OG1 3.2Å; F17-T21 WeakPolarHBondContact O-CB 3.27Å; F17-T21 PolarHBondContact O-N 2.91Å; F17-T21 PolarHBondContact O-OG1 2.85Å; R18-T21 PolarHBondContact O-N 2.95Å; T21-R23 VanDerWaalsContact C-N 3.33Å; T21-R23 PolarHBondContact O-N 3.08Å; T21-I24 PolarHBondContact O-N 2.87Å; T21-A25 PolarHBondContact O-N 3.01Å; T21-V34 HydrophobicContact CG2-CB 4.1Å; T21-V34 HydrophobicContact CG2-CG1 4.38Å; T21-V34 HydrophobicContact CG2-CG2 4.01Å; T21-I43 HydrophobicContact CG2-CD1 3.75Å; T21-I43 HydrophobicContact CG2-CG1 4.14Å; T21-F55 HydrophobicContact CG2-CE2 3.98Å; T21-F55 HydrophobicContact CG2-CZ 3.76Å; T21-V59 HydrophobicContact CG2-CG2 3.95Å; T21-F86 HydrophobicContact CG2-CE1 4.18Å; T21-F86 HydrophobicContact CG2-CZ 4.01Å
22Q98Very high96.9Very high56 Ų5656.5 Ų56.526%0.26230%0.295SS..Hα-helixtrans-60.7-40.1176.1-179.1174.437.700112.2R18 Y19 F20 A25 M26 F86R18-Q22 WeakPolarHBondContact O-CB 3.36Å; R18-Q22 PolarHBondContact O-N 2.95Å; Y19-Q22 PolarHBondContact O-N 3.4Å; F20-Q22 VanDerWaalsContact C-N 3.3Å; F20-Q22 PolarHBondContact O-N 3.35Å; Q22-A25 WeakPolarHBondContact O-CB 3.46Å; Q22-A25 PolarHBondContact O-N 3.48Å; Q22-M26 WeakPolarHBondContact O-CG 3.49Å; Q22-M26 PolarHBondContact O-N 3.23Å; Q22-F86 HydrophobicContact CB-CD1 4.02Å; Q22-F86 HydrophobicContact CB-CE1 4.27Å; Q22-F86 HydrophobicContact CG-CD1 4.01Å; Q22-F86 PolarHBondContact NE2-O 2.8Å
23R96.9Very high97Very high127 Ų12758 Ų5848%0.47930%0.303SS..Hα-helixtrans-64.6-40.1175.3-72.8-170.368.7-170.83.1112.9Y19 F20 T21 A25 M26 N27Y19-R23 HydrophobicContact CE1-CG 4.44Å; Y19-R23 HydrophobicContact CE2-CG 4.46Å; Y19-R23 WeakPolarHBondContact O-CG 3.26Å; Y19-R23 PolarHBondContact O-N 3.35Å; Y19-R23 VanDerWaalsContact O-N 3.08Å; F20-R23 WeakPolarHBondContact O-CB 3.33Å; F20-R23 PolarHBondContact O-N 3.21Å; T21-R23 VanDerWaalsContact C-N 3.33Å; T21-R23 PolarHBondContact O-N 3.08Å; R23-A25 VanDerWaalsContact C-N 3.34Å; R23-M26 PolarHBondContact O-N 3.36Å; R23-N27 PolarHBondContact O-N 2.94Å
24I97.4Very high97.1Very high27 Ų2754.5 Ų54.514%0.13829%0.287CS..Hα-helixtrans-63.9-43.8176-61.5170.6000109.6F20 T21 M26 N27 Y28 F55 A63F20-I24 WeakPolarHBondContact O-CG1 3.46Å; F20-I24 PolarHBondContact O-N 3.08Å; T21-I24 PolarHBondContact O-N 2.87Å; I24-M26 VanDerWaalsContact C-N 3.32Å; I24-M26 PolarHBondContact O-N 2.88Å; I24-N27 PolarHBondContact O-N 2.93Å; I24-N27 VanDerWaalsContact O-N 3.13Å; I24-Y28 HydrophobicContact CG2-CD2 3.78Å; I24-Y28 HydrophobicContact CG2-CE2 3.74Å; I24-Y28 WeakPolarHBondContact O-CD2 3.29Å; I24-Y28 PolarHBondContact O-N 2.96Å; I24-F55 HydrophobicContact CB-CD2 4.33Å; I24-F55 HydrophobicContact CG2-CD2 3.84Å; I24-F55 HydrophobicContact CG2-CE2 4.47Å; I24-A63 HydrophobicContact CD1-CB 3.83Å
25A98.2Very high97.3Very high0 Ų053.3 Ų53.30%026%0.258CS..Hα-helixtrans-56.6-45.5176.200000112.2T21 Q22 R23 N27 Y28 N29 I30 F55 F86T21-A25 PolarHBondContact O-N 3.01Å; Q22-A25 WeakPolarHBondContact O-CB 3.46Å; Q22-A25 PolarHBondContact O-N 3.48Å; R23-A25 VanDerWaalsContact C-N 3.34Å; A25-N27 VanDerWaalsContact C-N 3.3Å; A25-N27 PolarHBondContact O-N 3.05Å; A25-Y28 CarbonylContact O-C 3.54Å; A25-Y28 PolarHBondContact O-N 3.41Å; A25-N29 PolarHBondContact O-N 3.45Å; A25-N29 VanDerWaalsContact O-N 3.15Å; A25-I30 HydrophobicContact CB-CB 3.94Å; A25-I30 HydrophobicContact CB-CG2 4.36Å; A25-I30 PolarHBondContact O-N 2.83Å; A25-F55 HydrophobicContact CB-CD2 4.06Å; A25-F55 HydrophobicContact CB-CE2 3.67Å; A25-F86 HydrophobicContact CB-CB 3.83Å; A25-F86 HydrophobicContact CB-CD1 3.68Å; A25-F86 HydrophobicContact CB-CD2 3.36Å; A25-F86 HydrophobicContact CB-CE1 4.01Å; A25-F86 HydrophobicContact CB-CE2 3.74Å; A25-F86 HydrophobicContact CB-CG 3.32Å; A25-F86 HydrophobicContact CB-CZ 4.05Å
26M96.1Very high97.4Very high129 Ų12955.4 Ų55.464%0.63527%0.269SS*.Hα-helixtrans-62-35.1177.5-69.1176.274.300113Q22 R23 I24 Y28Q22-M26 WeakPolarHBondContact O-CG 3.49Å; Q22-M26 PolarHBondContact O-N 3.23Å; R23-M26 PolarHBondContact O-N 3.36Å; I24-M26 VanDerWaalsContact C-N 3.32Å; I24-M26 PolarHBondContact O-N 2.88Å; M26-Y28 VanDerWaalsContact C-N 3.27Å; M26-Y28 PolarHBondContact O-N 3.36Å
27N96.6Very high97.4Very high119 Ų11955 Ų5564%0.63626%0.259SS*.Hα-helixtrans-69.9-24.2179.1-70.1-17.2000113.3R23 I24 A25R23-N27 PolarHBondContact O-N 2.94Å; I24-N27 PolarHBondContact O-N 2.93Å; I24-N27 VanDerWaalsContact O-N 3.13Å; A25-N27 VanDerWaalsContact C-N 3.3Å; A25-N27 PolarHBondContact O-N 3.05Å
28Y96.7Very high97.3Very high73 Ų7361.8 Ų61.829%0.28630%0.295SS..THydrogen-bonded Turntrans-115.620.9-176.7-61.5-56.8000112.8I24 A25 M26 I30 D51 R54 F55I24-Y28 HydrophobicContact CG2-CD2 3.78Å; I24-Y28 HydrophobicContact CG2-CE2 3.74Å; I24-Y28 WeakPolarHBondContact O-CD2 3.29Å; I24-Y28 PolarHBondContact O-N 2.96Å; A25-Y28 CarbonylContact O-C 3.54Å; A25-Y28 PolarHBondContact O-N 3.41Å; M26-Y28 VanDerWaalsContact C-N 3.27Å; M26-Y28 PolarHBondContact O-N 3.36Å; Y28-I30 WeakPolarHBondContact O-CD1 3.27Å; Y28-I30 PolarHBondContact O-N 3.04Å; Y28-D51 VanDerWaalsContact O-CB 3.31Å; Y28-D51 WeakPolarHBondContact O-CB 3.44Å; Y28-R54 HydrophobicContact CD1-CB 4.09Å; Y28-R54 HydrophobicContact CD2-CB 4.19Å; Y28-R54 HydrophobicContact CE1-CB 3.81Å; Y28-R54 HydrophobicContact CE1-CG 4.37Å; Y28-R54 HydrophobicContact CE2-CB 3.88Å; Y28-R54 HydrophobicContact CG-CB 4.29Å; Y28-F55 HydrophobicContact CD2-CB 4.26Å
29N96Very high97.1Very high130 Ų13063.3 Ų63.370%0.69531%0.309SS*.THydrogen-bonded Turntrans52.732.1178.6-52.2-63.1000114.4A25A25-N29 PolarHBondContact O-N 3.45Å; A25-N29 VanDerWaalsContact O-N 3.15Å
30I98.4Very high97.1Very high6 Ų658.7 Ų58.73%0.03129%0.291CS..  trans-83.7138.7179.1-56.7-51.7000109.7A25 Y28 A45 D51 I52 F55 F86A25-I30 HydrophobicContact CB-CB 3.94Å; A25-I30 HydrophobicContact CB-CG2 4.36Å; A25-I30 PolarHBondContact O-N 2.83Å; Y28-I30 WeakPolarHBondContact O-CD1 3.27Å; Y28-I30 PolarHBondContact O-N 3.04Å; I30-A45 HydrophobicContact CG2-CB 3.61Å; I30-D51 HydrophobicContact CD1-CB 4.08Å; I30-I52 HydrophobicContact CD1-CD1 3.62Å; I30-I52 HydrophobicContact CD1-CG1 3.81Å; I30-I52 HydrophobicContact CG1-CD1 4.43Å; I30-I52 HydrophobicContact CG2-CD1 4.16Å; I30-F55 HydrophobicContact CB-CD2 4.49Å; I30-F55 HydrophobicContact CD1-CB 4.42Å; I30-F55 HydrophobicContact CG1-CB 3.81Å; I30-F55 HydrophobicContact CG1-CD2 4.14Å; I30-F55 HydrophobicContact CG1-CG 3.95Å; I30-F55 HydrophobicContact CG2-CD1 4.49Å; I30-F55 HydrophobicContact CG2-CG 4.44Å; I30-F86 HydrophobicContact CG2-CD2 3.96Å; I30-F86 HydrophobicContact CG2-CE2 4.08Å; I30-F86 WeakPolarHBondContact O-CB 3.43Å
31V98.3Very high97.2Very high29 Ų2955.9 Ų55.918%0.17628%0.279CS..EExtended strand (participates in β ladder)trans-110.9154.9171.3-60.40000110.2A45 Q46 L83 D85V31-A45 CarbonylContact O-C 3.52Å; V31-A45 WeakPolarHBondContact O-CA 3.5Å; V31-Q46 HydrophobicContact CG2-CB 3.96Å; V31-Q46 WeakPolarHBondContact CG2-O 3.45Å; V31-Q46 PolarHBondContact N-O 3.5Å; V31-Q46 PolarHBondContact O-N 3.4Å; V31-L83 HydrophobicContact CB-CB 4Å; V31-L83 HydrophobicContact CG2-CB 3.48Å; V31-L83 VanDerWaalsContact CG2-CB 3.48Å; V31-L83 HydrophobicContact CG2-CD1 4.32Å; V31-D85 WeakPolarHBondContact CA-O 3.3Å
32G98.3Very high97.2Very high1 Ų156.9 Ų56.91%0.0128%0.283CS..EExtended strand (participates in β ladder)trans140.9-149.2-17800000113.8Y44 D85 F86 R87G32-Y44 CarbonylContact C-O 3.56Å; G32-Y44 VanDerWaalsContact CA-O 3.27Å; G32-Y44 WeakPolarHBondContact CA-O 3.07Å; G32-D85 PolarHBondContact N-O 2.84Å; G32-F86 VanDerWaalsContact O-CA 3.31Å; G32-F86 WeakPolarHBondContact O-CA 3.23Å; G32-R87 PolarHBondContact O-N 2.82Å
33T98.2Very high97.2Very high32 Ų3254.2 Ų54.220%0.19627%0.271CS..EExtended strand (participates in β ladder)trans-143.9156.2-175.455.80000112.5I43 Y44 R87 I89T33-I43 VanDerWaalsContact O-CA 3.31Å; T33-I43 WeakPolarHBondContact O-CA 3.34Å; T33-Y44 PolarHBondContact N-O 2.61Å; T33-Y44 PolarHBondContact O-N 3Å; T33-R87 CarbonylContact C-O 3.59Å; T33-R87 WeakPolarHBondContact CA-O 3.42Å; T33-R87 HydrophobicContact CG2-CB 4.45Å; T33-I89 HydrophobicContact CG2-CD1 3.84Å; T33-I89 HydrophobicContact CG2-CG1 4.18Å
34V98.5Very high97.3Very high0 Ų051.6 Ų51.60%026%0.261CS..EExtended strand (participates in β ladder)trans-135.3130.3167.561.10000109.9R18 T21 V41 E42 I43 F86 R87 S88 I89R18-V34 HydrophobicContact CB-CG1 4.03Å; R18-V34 HydrophobicContact CB-CG2 4.25Å; R18-V34 HydrophobicContact CG-CG1 4.5Å; R18-V34 HydrophobicContact CG-CG2 4.01Å; T21-V34 HydrophobicContact CG2-CB 4.1Å; T21-V34 HydrophobicContact CG2-CG1 4.38Å; T21-V34 HydrophobicContact CG2-CG2 4.01Å; V34-V41 HydrophobicContact CG2-CG1 3.47Å; V34-V41 VanDerWaalsContact CG2-CG1 3.47Å; V34-E42 WeakPolarHBondContact CA-O 3.43Å; V34-I43 HydrophobicContact CB-CG1 4.06Å; V34-I43 HydrophobicContact CG2-CD1 4.35Å; V34-I43 HydrophobicContact CG2-CG1 3.62Å; V34-F86 HydrophobicContact CB-CE1 3.91Å; V34-F86 HydrophobicContact CB-CZ 4.11Å; V34-F86 HydrophobicContact CG1-CE1 3.63Å; V34-F86 HydrophobicContact CG1-CZ 4.34Å; V34-R87 PolarHBondContact N-O 3.48Å; V34-S88 WeakPolarHBondContact O-CA 3.49Å; V34-I89 PolarHBondContact O-N 3.33Å
35Q98.1Very high97.4Very high64 Ų6450.3 Ų50.330%0.29926%0.255SS..EExtended strand (participates in β ladder)trans-140.6156.3176.857.6179.712.500112.2V37 V41 E42 I89Q35-V37 HydrophobicContact CG-CG2 3.92Å; Q35-V41 CarbonylContact O-C 3.56Å; Q35-V41 WeakPolarHBondContact O-CA 3.34Å; Q35-E42 HydrophobicContact CG-CB 4.1Å; Q35-E42 PolarHBondContact N-O 3.21Å; Q35-E42 PolarHBondContact NE2-OE2 3.24Å; Q35-E42 PolarHBondContact O-N 2.85Å; Q35-I89 WeakPolarHBondContact CA-O 3.43Å; Q35-I89 HydrophobicContact CB-CD1 4.22Å; Q35-I89 HydrophobicContact CB-CG1 4.01Å; Q35-I89 VanDerWaalsContact CB-O 3.32Å; Q35-I89 WeakPolarHBondContact CB-O 3.22Å; Q35-I89 HydrophobicContact CG-CD1 4.35Å
36N97.1Very high97.4Very high60 Ų6051 Ų5132%0.32126%0.258SS..EExtended strand (participates in β ladder)trans-82.1134.4167.8-70.62.1000108.6Q13 R18Q13-N36 HydrophobicContact CG-CB 4.43Å; R18-N36 WeakPolarHBondContact CD-OD1 3.49Å; R18-N36 WeakPolarHBondContact CG-OD1 3.31Å
37V96.8Very high97.5Very high29 Ų2945.3 Ų45.318%0.17623%0.233CC..EExtended strand (participates in β ladder)trans-132.6120.2175.3-176.80000107.8Q35 D39 Y40 E42Q35-V37 HydrophobicContact CG-CG2 3.92Å; V37-D39 PolarHBondContact O-N 3.12Å; V37-Y40 HydrophobicContact CB-CD1 4.4Å; V37-Y40 HydrophobicContact CB-CD2 4.42Å; V37-Y40 HydrophobicContact CB-CE1 3.89Å; V37-Y40 HydrophobicContact CB-CE2 3.92Å; V37-Y40 HydrophobicContact CG1-CE1 3.72Å; V37-Y40 HydrophobicContact CG1-CE2 4.37Å; V37-Y40 WeakPolarHBondContact CG1-OH 3.38Å; V37-Y40 HydrophobicContact CG2-CE2 4.42Å; V37-Y40 PolarHBondContact N-O 3.43Å; V37-Y40 CarbonylContact O-C 3.59Å; V37-Y40 VanDerWaalsContact O-CD1 3.22Å; V37-Y40 WeakPolarHBondContact O-CD1 3.42Å; V37-Y40 PolarHBondContact O-N 3.31Å; V37-E42 HydrophobicContact CB-CB 4.48Å; V37-E42 HydrophobicContact CG2-CB 3.62Å
38D93.8Very high97.5Very high145 Ų14544.4 Ų44.478%0.77523%0.228SC*.THydrogen-bonded Turntrans43-104-178.9-61.1-40.7000113Q13Q13-D38 PolarHBondContact NE2-O 3.12Å
39D93.9Very high97.6Very high113 Ų11344.7 Ų44.760%0.60423%0.234SC*.THydrogen-bonded Turntrans-103.54.9-177.966.6-26000115V37V37-D39 PolarHBondContact O-N 3.12Å
40Y97.6Very high97.6Very high33 Ų3341.5 Ų41.513%0.12923%0.226CC..EExtended strand (participates in β ladder)trans-133179.3-177.870.1-85000112.9Q7 V8 F9 Q13 V37 E42Q7-Y40 HydrophobicContact CB-CD2 3.9Å; Q7-Y40 HydrophobicContact CB-CE2 4Å; Q7-Y40 HydrophobicContact CG-CD2 4.18Å; Q7-Y40 HydrophobicContact CG-CE2 3.74Å; Q7-Y40 PolarHBondContact NE2-OH 3.31Å; Q7-Y40 VanDerWaalsContact NE2-OH 3.15Å; V8-Y40 WeakPolarHBondContact O-CA 3.09Å; V8-Y40 VanDerWaalsContact O-CB 3.3Å; V8-Y40 WeakPolarHBondContact O-CB 3.2Å; F9-Y40 HydrophobicContact CD1-CG 4.28Å; F9-Y40 AromaticContact CE1-CD1 3.88Å; F9-Y40 HydrophobicContact CE1-CD1 3.88Å; F9-Y40 AromaticContact CE1-CG 3.81Å; F9-Y40 HydrophobicContact CE1-CG 3.81Å; F9-Y40 HydrophobicContact CZ-CD1 4.42Å; F9-Y40 HydrophobicContact CZ-CG 4.18Å; Q13-Y40 PolarHBondContact NE2-O 3Å; V37-Y40 HydrophobicContact CB-CD1 4.4Å; V37-Y40 HydrophobicContact CB-CD2 4.42Å; V37-Y40 HydrophobicContact CB-CE1 3.89Å; V37-Y40 HydrophobicContact CB-CE2 3.92Å; V37-Y40 HydrophobicContact CG1-CE1 3.72Å; V37-Y40 HydrophobicContact CG1-CE2 4.37Å; V37-Y40 WeakPolarHBondContact CG1-OH 3.38Å; V37-Y40 HydrophobicContact CG2-CE2 4.42Å; V37-Y40 PolarHBondContact N-O 3.43Å; V37-Y40 CarbonylContact O-C 3.59Å; V37-Y40 VanDerWaalsContact O-CD1 3.22Å; V37-Y40 WeakPolarHBondContact O-CD1 3.42Å; V37-Y40 PolarHBondContact O-N 3.31Å; Y40-E42 HydrophobicContact CD2-CB 4.39Å; Y40-E42 HydrophobicContact CE2-CB 3.82Å; Y40-E42 HydrophobicContact CE2-CG 4.2Å
41V98.2Very high97.6Very high0 Ų042.7 Ų42.70%023%0.232CC..EExtended strand (participates in β ladder)trans-114.3127.7169170.50000108.6V8 V12 Q13 F17 V34 Q35 I43V8-V41 PolarHBondContact N-O 2.97Å; V8-V41 PolarHBondContact O-N 3.43Å; V12-V41 HydrophobicContact CB-CB 4.49Å; V12-V41 HydrophobicContact CB-CG2 3.84Å; V12-V41 HydrophobicContact CG2-CB 4.29Å; V12-V41 HydrophobicContact CG2-CG2 3.7Å; Q13-V41 HydrophobicContact CG-CG2 4.48Å; F17-V41 HydrophobicContact CD1-CB 4.14Å; F17-V41 HydrophobicContact CD1-CG1 3.89Å; F17-V41 HydrophobicContact CD1-CG2 4Å; F17-V41 HydrophobicContact CE1-CB 4.31Å; F17-V41 HydrophobicContact CE1-CG1 4.1Å; V34-V41 HydrophobicContact CG2-CG1 3.47Å; V34-V41 VanDerWaalsContact CG2-CG1 3.47Å; Q35-V41 CarbonylContact O-C 3.56Å; Q35-V41 WeakPolarHBondContact O-CA 3.34Å; V41-I43 HydrophobicContact CG1-CD1 4.31Å; V41-I43 HydrophobicContact CG1-CG1 4.08Å
42E98.5Very high97.6Very high22 Ų2241.3 Ų41.310%0.10322%0.224CC..EExtended strand (participates in β ladder)trans-101132.4178.5-163.7-175.4-150.200109.7H5 V34 Q35 V37 Y40 Y44H5-E42 IonicContact CD2-OE1 3.2Å; H5-E42 IonicContact CE1-OE1 3.05Å; H5-E42 WeakPolarHBondContact NE2-CG 3.42Å; H5-E42 IonicContact NE2-OE1 2.93Å; H5-E42 PolarHBondContact NE2-OE1 3.15Å; H5-E42 VanDerWaalsContact NE2-OE1 3.09Å; V34-E42 WeakPolarHBondContact CA-O 3.43Å; Q35-E42 HydrophobicContact CG-CB 4.1Å; Q35-E42 PolarHBondContact N-O 3.21Å; Q35-E42 PolarHBondContact NE2-OE2 3.24Å; Q35-E42 PolarHBondContact O-N 2.85Å; V37-E42 HydrophobicContact CB-CB 4.48Å; V37-E42 HydrophobicContact CG2-CB 3.62Å; Y40-E42 HydrophobicContact CD2-CB 4.39Å; Y40-E42 HydrophobicContact CE2-CB 3.82Å; Y40-E42 HydrophobicContact CE2-CG 4.2Å; E42-Y44 HydrophobicContact CG-CE2 3.91Å; E42-Y44 PolarHBondContact OE1-OH 2.95Å
43I98.6Very high97.6Very high0 Ų044.7 Ų44.70%024%0.239CC..EExtended strand (participates in β ladder)trans-131.3126.9-178.2-62.5161.2000109.1H5 L6 V8 F17 T21 T33 V34 V41 A45 F55 V59 F86H5-I43 CarbonylContact C-O 3.56Å; H5-I43 WeakPolarHBondContact CA-O 3.34Å; L6-I43 HydrophobicContact CB-CB 4.2Å; L6-I43 HydrophobicContact CD2-CD1 4.13Å; L6-I43 PolarHBondContact N-O 2.71Å; L6-I43 PolarHBondContact O-N 2.89Å; V8-I43 HydrophobicContact CG2-CD1 4Å; F17-I43 HydrophobicContact CE1-CD1 4.42Å; T21-I43 HydrophobicContact CG2-CD1 3.75Å; T21-I43 HydrophobicContact CG2-CG1 4.14Å; T33-I43 VanDerWaalsContact O-CA 3.31Å; T33-I43 WeakPolarHBondContact O-CA 3.34Å; V34-I43 HydrophobicContact CB-CG1 4.06Å; V34-I43 HydrophobicContact CG2-CD1 4.35Å; V34-I43 HydrophobicContact CG2-CG1 3.62Å; V41-I43 HydrophobicContact CG1-CD1 4.31Å; V41-I43 HydrophobicContact CG1-CG1 4.08Å; I43-A45 HydrophobicContact CG2-CB 4.17Å; I43-F55 HydrophobicContact CG2-CE1 3.83Å; I43-F55 HydrophobicContact CG2-CZ 3.82Å; I43-V59 HydrophobicContact CD1-CG1 3.58Å; I43-V59 HydrophobicContact CD1-CG2 4.43Å; I43-F86 HydrophobicContact CG2-CE2 4.45Å; I43-F86 HydrophobicContact CG2-CZ 4.12Å
44Y98.4Very high97.5Very high71 Ų7149.9 Ų49.928%0.27826%0.255SS..EExtended strand (participates in β ladder)trans-104.2130.7161.7-66.3-93.3000107.7I4 H5 G32 T33 E42 L77I4-Y44 WeakPolarHBondContact O-CA 3.38Å; H5-Y44 HydrophobicContact CB-CD1 4.11Å; H5-Y44 HydrophobicContact CB-CE1 3.86Å; H5-Y44 AromaticContact CD2-CE1 3.83Å; H5-Y44 AromaticContact CD2-CE2 3.99Å; H5-Y44 AromaticContact CD2-CZ 3.61Å; H5-Y44 AromaticContact CG-CE1 3.83Å; H5-Y44 AromaticContact CG-CZ 4Å; G32-Y44 CarbonylContact C-O 3.56Å; G32-Y44 VanDerWaalsContact CA-O 3.27Å; G32-Y44 WeakPolarHBondContact CA-O 3.07Å; T33-Y44 PolarHBondContact N-O 2.61Å; T33-Y44 PolarHBondContact O-N 3Å; E42-Y44 HydrophobicContact CG-CE2 3.91Å; E42-Y44 PolarHBondContact OE1-OH 2.95Å; Y44-L77 HydrophobicContact CD1-CD1 3.74Å; Y44-L77 HydrophobicContact CE1-CD1 3.82Å
45A98.5Very high97.5Very high0 Ų049.9 Ų49.90%026%0.255CS..EExtended strand (participates in β ladder)trans-141.8133-176.400000110.9H3 I4 I30 V31 I43 I52 F55 F86H3-A45 CarbonylContact C-O 3.45Å; H3-A45 WeakPolarHBondContact CA-O 3.36Å; H3-A45 PolarHBondContact CD2-O 3.37Å; I4-A45 HydrophobicContact CD1-CB 4.16Å; I4-A45 HydrophobicContact CG1-CB 3.82Å; I4-A45 WeakPolarHBondContact CG1-O 3.31Å; I4-A45 PolarHBondContact N-O 3.06Å; I4-A45 PolarHBondContact O-N 3.13Å; I30-A45 HydrophobicContact CG2-CB 3.61Å; V31-A45 CarbonylContact O-C 3.52Å; V31-A45 WeakPolarHBondContact O-CA 3.5Å; I43-A45 HydrophobicContact CG2-CB 4.17Å; A45-I52 HydrophobicContact CB-CD1 3.94Å; A45-F55 HydrophobicContact CB-CD1 3.94Å; A45-F55 HydrophobicContact CB-CE1 3.52Å; A45-F55 HydrophobicContact CB-CZ 4.27Å; A45-F86 HydrophobicContact CB-CE2 4.44Å
46Q98.7Very high97.5Very high16 Ų1647.5 Ų47.58%0.07525%0.245CC..EExtended strand (participates in β ladder)trans-133.6139.2175.5-177.6178.8-71.800110.6R2 H3 V31 L79 N80 L83R2-Q46 WeakPolarHBondContact O-CA 3.43Å; R2-Q46 VanDerWaalsContact O-CG 3.31Å; R2-Q46 WeakPolarHBondContact O-CG 3.2Å; H3-Q46 HydrophobicContact CB-CB 4.09Å; H3-Q46 HydrophobicContact CB-CG 3.98Å; V31-Q46 HydrophobicContact CG2-CB 3.96Å; V31-Q46 WeakPolarHBondContact CG2-O 3.45Å; V31-Q46 PolarHBondContact N-O 3.5Å; V31-Q46 PolarHBondContact O-N 3.4Å; Q46-L79 HydrophobicContact CG-CD2 4.2Å; Q46-N80 PolarHBondContact NE2-O 3.02Å; Q46-N80 PolarHBondContact OE1-O 2.8Å; Q46-L83 HydrophobicContact CB-CD1 4.06Å
47G98Very high97.5Very high9 Ų949.4 Ų49.49%0.09325%0.251CS..EExtended strand (participates in β ladder)trans179.1-173-178.600000111.9M1 R2M1-G47 CarbonylContact C-O 3.51Å; M1-G47 WeakPolarHBondContact CA-O 3.37Å; R2-G47 PolarHBondContact N-O 3.15Å; R2-G47 PolarHBondContact O-N 2.76Å; R2-G47 VanDerWaalsContact O-N 3.08Å
48D97.5Very high97.5Very high100 Ų10049 Ų4954%0.53525%0.253SS..  trans-69.7149.4173.3-73.1-29.5000111.2M1 A50 D51 I52M1-D48 WeakPolarHBondContact CG-OD1 3.32Å; D48-A50 VanDerWaalsContact C-N 3.32Å; D48-A50 PolarHBondContact O-N 3.25Å; D48-D51 PolarHBondContact O-N 2.95Å; D48-I52 PolarHBondContact O-N 2.89Å
49D97.5Very high97.7Very high79 Ų7942.1 Ų42.142%0.42222%0.216SC..Hα-helixtrans-55.6-46.1-169-57.413.9000111.5M1 D51 I52 E53M1-D49 VanDerWaalsContact C-OD1 3.29Å; M1-D49 WeakPolarHBondContact CA-OD1 3.37Å; M1-D49 PolarHBondContact N-OD1 3.04Å; D49-D51 VanDerWaalsContact C-N 3.29Å; D49-D51 PolarHBondContact O-N 3.47Å; D49-I52 PolarHBondContact O-N 3.1Å; D49-E53 PolarHBondContact O-N 3.43Å; D49-E53 VanDerWaalsContact O-N 3.12Å
50A97.5Very high97.8Very high63 Ų6338.1 Ų38.152%0.52120%0.195SC..Hα-helixtrans-64.6-33.2179.400000113.5D48 R54D48-A50 VanDerWaalsContact C-N 3.32Å; D48-A50 PolarHBondContact O-N 3.25Å; A50-R54 WeakPolarHBondContact O-CG 3.4Å; A50-R54 PolarHBondContact O-N 3.27Å
51D97.9Very high97.7Very high30 Ų3044.1 Ų44.116%0.1622%0.224CC..Hα-helixtrans-82.9-36.7-177.1-82-12.7000111.4Y28 I30 D48 D49 E53 R54 F55Y28-D51 VanDerWaalsContact O-CB 3.31Å; Y28-D51 WeakPolarHBondContact O-CB 3.44Å; I30-D51 HydrophobicContact CD1-CB 4.08Å; D48-D51 PolarHBondContact O-N 2.95Å; D49-D51 VanDerWaalsContact C-N 3.29Å; D49-D51 PolarHBondContact O-N 3.47Å; D51-E53 VanDerWaalsContact C-N 3.29Å; D51-E53 PolarHBondContact O-N 2.81Å; D51-R54 PolarHBondContact O-N 3.29Å; D51-R54 IonicContact OD1-NH1 3.71Å; D51-F55 WeakPolarHBondContact O-CB 3.42Å; D51-F55 PolarHBondContact O-N 2.93Å
52I97.9Very high97.2Very high0 Ų045.2 Ų45.20%024%0.235CC..Hα-helixtrans-60-42.5171.3-77.5-74000110.3R2 I4 I30 A45 D48 D49 R54 F55 I56R2-I52 HydrophobicContact CB-CG1 4.4Å; R2-I52 HydrophobicContact CB-CG2 4.29Å; I4-I52 HydrophobicContact CD1-CG2 4.13Å; I4-I52 HydrophobicContact CG2-CG2 4.26Å; I30-I52 HydrophobicContact CD1-CD1 3.62Å; I30-I52 HydrophobicContact CD1-CG1 3.81Å; I30-I52 HydrophobicContact CG1-CD1 4.43Å; I30-I52 HydrophobicContact CG2-CD1 4.16Å; A45-I52 HydrophobicContact CB-CD1 3.94Å; D48-I52 PolarHBondContact O-N 2.89Å; D49-I52 PolarHBondContact O-N 3.1Å; I52-R54 VanDerWaalsContact C-N 3.34Å; I52-R54 PolarHBondContact O-N 3.15Å; I52-F55 WeakPolarHBondContact O-CB 3.25Å; I52-F55 PolarHBondContact O-N 2.93Å; I52-I56 HydrophobicContact CG2-CD1 3.63Å; I52-I56 HydrophobicContact CG2-CG1 4.26Å; I52-I56 WeakPolarHBondContact O-CD1 3.48Å; I52-I56 VanDerWaalsContact O-CG1 3.26Å; I52-I56 WeakPolarHBondContact O-CG1 3.37Å; I52-I56 PolarHBondContact O-N 2.92Å
53E97.6Very high96.6Very high73 Ų7344.8 Ų44.834%0.34124%0.235SC..Hα-helixtrans-63-44-179.4-92.867.7137.600111.3R2 D49 D51 I56 Q57R2-E53 IonicContact CZ-OE1 3.75Å; R2-E53 IonicContact CZ-OE2 2.95Å; R2-E53 IonicContact NE-OE2 2.58Å; R2-E53 IonicContact NH1-OE1 3.97Å; R2-E53 PolarHBondContact NH1-OE1 2.95Å; R2-E53 IonicContact NH1-OE2 3.61Å; R2-E53 PolarHBondContact NH1-OE2 3.04Å; D49-E53 PolarHBondContact O-N 3.43Å; D49-E53 VanDerWaalsContact O-N 3.12Å; D51-E53 VanDerWaalsContact C-N 3.29Å; D51-E53 PolarHBondContact O-N 2.81Å; E53-I56 PolarHBondContact O-N 2.74Å; E53-Q57 WeakPolarHBondContact O-CG 3.46Å; E53-Q57 PolarHBondContact O-N 2.95Å
54R97.8Very high96.3Very high141 Ų14145.1 Ų45.153%0.53224%0.238SC..Hα-helixtrans-66.8-38.4176.7-70.7171.7179.2167.3-1.3112Y28 A50 D51 I52 G58Y28-R54 HydrophobicContact CD1-CB 4.09Å; Y28-R54 HydrophobicContact CD2-CB 4.19Å; Y28-R54 HydrophobicContact CE1-CB 3.81Å; Y28-R54 HydrophobicContact CE1-CG 4.37Å; Y28-R54 HydrophobicContact CE2-CB 3.88Å; Y28-R54 HydrophobicContact CG-CB 4.29Å; A50-R54 WeakPolarHBondContact O-CG 3.4Å; A50-R54 PolarHBondContact O-N 3.27Å; D51-R54 PolarHBondContact O-N 3.29Å; D51-R54 IonicContact OD1-NH1 3.71Å; I52-R54 VanDerWaalsContact C-N 3.34Å; I52-R54 PolarHBondContact O-N 3.15Å; R54-G58 PolarHBondContact O-N 3.35Å
55F98.3Very high95.9Very high0 Ų047.5 Ų47.50%026%0.262CS..Hα-helixtrans-61.6-50174.6170.8-97.2000111.3T21 I24 A25 Y28 I30 I43 A45 D51 I52 Q57 G58 V59 F86T21-F55 HydrophobicContact CG2-CE2 3.98Å; T21-F55 HydrophobicContact CG2-CZ 3.76Å; I24-F55 HydrophobicContact CB-CD2 4.33Å; I24-F55 HydrophobicContact CG2-CD2 3.84Å; I24-F55 HydrophobicContact CG2-CE2 4.47Å; A25-F55 HydrophobicContact CB-CD2 4.06Å; A25-F55 HydrophobicContact CB-CE2 3.67Å; Y28-F55 HydrophobicContact CD2-CB 4.26Å; I30-F55 HydrophobicContact CB-CD2 4.49Å; I30-F55 HydrophobicContact CD1-CB 4.42Å; I30-F55 HydrophobicContact CG1-CB 3.81Å; I30-F55 HydrophobicContact CG1-CD2 4.14Å; I30-F55 HydrophobicContact CG1-CG 3.95Å; I30-F55 HydrophobicContact CG2-CD1 4.49Å; I30-F55 HydrophobicContact CG2-CG 4.44Å; I43-F55 HydrophobicContact CG2-CE1 3.83Å; I43-F55 HydrophobicContact CG2-CZ 3.82Å; A45-F55 HydrophobicContact CB-CD1 3.94Å; A45-F55 HydrophobicContact CB-CE1 3.52Å; A45-F55 HydrophobicContact CB-CZ 4.27Å; D51-F55 WeakPolarHBondContact O-CB 3.42Å; D51-F55 PolarHBondContact O-N 2.93Å; I52-F55 WeakPolarHBondContact O-CB 3.25Å; I52-F55 PolarHBondContact O-N 2.93Å; F55-Q57 PolarHBondContact O-N 3.27Å; F55-G58 PolarHBondContact O-N 2.58Å; F55-V59 HydrophobicContact CD2-CG2 4.31Å; F55-V59 HydrophobicContact CE1-CG2 4.11Å; F55-V59 HydrophobicContact CE2-CG2 3.86Å; F55-V59 HydrophobicContact CZ-CG2 3.77Å; F55-V59 WeakPolarHBondContact O-CG2 3.48Å; F55-V59 PolarHBondContact O-N 3.05Å; F55-F86 HydrophobicContact CE2-CE2 4.33Å; F55-F86 HydrophobicContact CE2-CZ 4.3Å; F55-F86 AromaticContact CZ-CE2 3.96Å; F55-F86 HydrophobicContact CZ-CE2 3.96Å; F55-F86 AromaticContact CZ-CZ 3.9Å; F55-F86 HydrophobicContact CZ-CZ 3.9Å
56I98.1Very high95.8Very high14 Ų1449.9 Ų49.97%0.07228%0.281CS..Hα-helixtrans-56.2-51.4177.7-65.6157.8000109.7I4 I52 E53 G58 V59 I60 L74I4-I56 HydrophobicContact CD1-CD1 3.66Å; I4-I56 HydrophobicContact CD1-CG1 3.46Å; I4-I56 VanDerWaalsContact CD1-CG1 3.46Å; I52-I56 HydrophobicContact CG2-CD1 3.63Å; I52-I56 HydrophobicContact CG2-CG1 4.26Å; I52-I56 WeakPolarHBondContact O-CD1 3.48Å; I52-I56 VanDerWaalsContact O-CG1 3.26Å; I52-I56 WeakPolarHBondContact O-CG1 3.37Å; I52-I56 PolarHBondContact O-N 2.92Å; E53-I56 PolarHBondContact O-N 2.74Å; I56-G58 PolarHBondContact O-N 3.3Å; I56-V59 PolarHBondContact O-N 2.62Å; I56-V59 VanDerWaalsContact O-N 3.12Å; I56-I60 HydrophobicContact CG2-CD1 4.35Å; I56-I60 HydrophobicContact CG2-CG2 4.21Å; I56-I60 WeakPolarHBondContact O-CG1 3.39Å; I56-I60 WeakPolarHBondContact O-CG2 3.47Å; I56-I60 PolarHBondContact O-N 3.25Å; I56-L74 HydrophobicContact CD1-CD1 3.57Å; I56-L74 HydrophobicContact CG1-CD1 4.05Å; I56-L74 HydrophobicContact CG2-CD1 4.34Å
57Q97.4Very high95.6Very high99 Ų9950 Ų5046%0.46328%0.284SS..Hα-helixtrans-57.6-48.6-179.6-70-56.2-44.200111.9E53 F55 V59 I60 E61E53-Q57 WeakPolarHBondContact O-CG 3.46Å; E53-Q57 PolarHBondContact O-N 2.95Å; F55-Q57 PolarHBondContact O-N 3.27Å; Q57-V59 PolarHBondContact O-N 2.89Å; Q57-I60 PolarHBondContact O-N 2.82Å; Q57-E61 WeakPolarHBondContact O-CB 3.26Å; Q57-E61 WeakPolarHBondContact O-CG 2.96Å; Q57-E61 PolarHBondContact O-N 2.79Å
58G96.8Very high95.6Very high21 Ų2154.4 Ų54.422%0.21631%0.306CS..Hα-helixtrans-62.2-29.7178.300000113.9R54 F55 I56R54-G58 PolarHBondContact O-N 3.35Å; F55-G58 PolarHBondContact O-N 2.58Å; I56-G58 PolarHBondContact O-N 3.3Å
59V97.7Very high95.6Very high0 Ų050.9 Ų50.90%029%0.288CS..Hα-helixtrans-74.7-49175.1171.30000111.4L6 V8 F17 T21 I43 F55 I56 Q57 G62 A63L6-V59 HydrophobicContact CD2-CB 4.36Å; L6-V59 HydrophobicContact CD2-CG1 3.92Å; V8-V59 HydrophobicContact CG2-CG1 3.87Å; F17-V59 HydrophobicContact CE1-CG1 3.96Å; F17-V59 HydrophobicContact CZ-CG1 3.78Å; T21-V59 HydrophobicContact CG2-CG2 3.95Å; I43-V59 HydrophobicContact CD1-CG1 3.58Å; I43-V59 HydrophobicContact CD1-CG2 4.43Å; F55-V59 HydrophobicContact CD2-CG2 4.31Å; F55-V59 HydrophobicContact CE1-CG2 4.11Å; F55-V59 HydrophobicContact CE2-CG2 3.86Å; F55-V59 HydrophobicContact CZ-CG2 3.77Å; F55-V59 WeakPolarHBondContact O-CG2 3.48Å; F55-V59 PolarHBondContact O-N 3.05Å; I56-V59 PolarHBondContact O-N 2.62Å; I56-V59 VanDerWaalsContact O-N 3.12Å; Q57-V59 PolarHBondContact O-N 2.89Å; V59-G62 PolarHBondContact O-N 2.91Å; V59-G62 VanDerWaalsContact O-N 3.15Å; V59-A63 PolarHBondContact O-N 2.67Å
60I96.5Very high95.5Very high29 Ų2951.9 Ų51.915%0.14930%0.297CS..Hα-helixtrans-75.7-24.9-17469.6177.3000113.3L6 I56 Q57 G62 V69 H72L6-I60 HydrophobicContact CD1-CG2 4.47Å; L6-I60 HydrophobicContact CD2-CG2 4.5Å; I56-I60 HydrophobicContact CG2-CD1 4.35Å; I56-I60 HydrophobicContact CG2-CG2 4.21Å; I56-I60 WeakPolarHBondContact O-CG1 3.39Å; I56-I60 WeakPolarHBondContact O-CG2 3.47Å; I56-I60 PolarHBondContact O-N 3.25Å; Q57-I60 PolarHBondContact O-N 2.82Å; I60-G62 PolarHBondContact O-N 2.85Å; I60-V69 WeakPolarHBondContact O-CB 3.22Å; I60-H72 HydrophobicContact CG2-CB 4.14Å
61E94.5Very high95.5Very high160 Ų16051.7 Ų51.775%0.74829%0.291SS*.THydrogen-bonded Turntrans-68.2-13.6170.1-74.3180174.900112.4Q57Q57-E61 WeakPolarHBondContact O-CB 3.26Å; Q57-E61 WeakPolarHBondContact O-CG 2.96Å; Q57-E61 PolarHBondContact O-N 2.79Å
62G86.9Confident95.6Very high23 Ų2354.2 Ų54.224%0.23730%0.302CS..THydrogen-bonded Turntrans109.588-179.300000111.3V59 I60 S64 S67V59-G62 PolarHBondContact O-N 2.91Å; V59-G62 VanDerWaalsContact O-N 3.15Å; I60-G62 PolarHBondContact O-N 2.85Å; G62-S64 PolarHBondContact O-N 3.03Å; G62-S67 WeakPolarHBondContact CA-OG 3.45Å
63A85.9Confident95.6Very high12 Ų1259.7 Ų59.710%0.09933%0.328CS..SBendtrans-52.4-33.9-177.800000113.6F17 F20 I24 V59F17-A63 HydrophobicContact CD2-CB 4.1Å; F17-A63 HydrophobicContact CE1-CB 4.46Å; F17-A63 HydrophobicContact CE2-CB 3.86Å; F17-A63 HydrophobicContact CG-CB 4.49Å; F17-A63 HydrophobicContact CZ-CB 4.05Å; F20-A63 HydrophobicContact CB-CB 3.96Å; F20-A63 WeakPolarHBondContact CB-O 3.32Å; F20-A63 WeakPolarHBondContact CD1-O 3.31Å; F20-A63 VanDerWaalsContact CG-O 3.29Å; F20-A63 WeakPolarHBondContact CG-O 3.35Å; I24-A63 HydrophobicContact CD1-CB 3.83Å; V59-A63 PolarHBondContact O-N 2.67Å
64S92.3Very high95.6Very high7 Ų759.8 Ų59.85%0.04933%0.33CS..SBendtrans-108.4142.1177.6172.60000111.6V15 G62 A66 S67V15-S64 VanDerWaalsContact O-CB 3.25Å; V15-S64 WeakPolarHBondContact O-CB 3.39Å; V15-S64 PolarHBondContact O-OG 2.91Å; G62-S64 PolarHBondContact O-N 3.03Å; S64-A66 PolarHBondContact O-N 2.98Å; S64-A66 PolarHBondContact OG-N 2.62Å; S64-S67 PolarHBondContact N-OG 2.72Å; S64-S67 WeakPolarHBondContact O-CB 3.43Å; S64-S67 PolarHBondContact O-N 3.4Å; S64-S67 PolarHBondContact O-OG 3.03Å
65P91.6Very high95.6Very high122 Ų12258.3 Ų58.379%0.79233%0.33SS*.THydrogen-bonded Turntrans-56.4-24.7173.4-24.433.4000114.5
66A94.8Very high95.6Very high49 Ų4962.6 Ų62.641%0.40535%0.35SS..THydrogen-bonded Turntrans-94.3-0.9178.500000113.4V15 S64V15-A66 HydrophobicContact CB-CB 4Å; V15-A66 HydrophobicContact CG1-CB 4.12Å; V15-A66 WeakPolarHBondContact CG1-O 3.45Å; S64-A66 PolarHBondContact O-N 2.98Å; S64-A66 PolarHBondContact OG-N 2.62Å
67S96.3Very high95.6Very high20 Ų2064.5 Ų64.514%0.1436%0.359CS..  trans-87.9157.5179.869.50000112.7R11 G62 S64R11-S67 WeakPolarHBondContact O-CA 3.37Å; R11-S67 WeakPolarHBondContact O-CB 3.35Å; G62-S67 WeakPolarHBondContact CA-OG 3.45Å; S64-S67 PolarHBondContact N-OG 2.72Å; S64-S67 WeakPolarHBondContact O-CB 3.43Å; S64-S67 PolarHBondContact O-N 3.4Å; S64-S67 PolarHBondContact O-OG 3.03Å
68N96.4Very high95.6Very high101 Ų10168.2 Ų68.254%0.5438%0.377SS..EExtended strand (participates in β ladder)trans-142.8106.4170-178.625.7000108.4G10 R11G10-N68 CarbonylContact C-O 3.54Å; G10-N68 WeakPolarHBondContact CA-O 3.09Å; R11-N68 HydrophobicContact CB-CB 4.16Å; R11-N68 PolarHBondContact N-O 3.05Å; R11-N68 PolarHBondContact O-N 3.02Å
69V97.3Very high95.6Very high26 Ų2671.2 Ų71.216%0.15839%0.387CS..EExtended strand (participates in β ladder)trans-83.2122.6178.1176.80000108.6V8 F9 V12 F17 I60V8-V69 HydrophobicContact CG1-CB 4.15Å; V8-V69 HydrophobicContact CG1-CG1 3.54Å; V8-V69 HydrophobicContact CG1-CG2 3.56Å; F9-V69 WeakPolarHBondContact O-CA 3.43Å; V12-V69 HydrophobicContact CG1-CG2 4.2Å; F17-V69 HydrophobicContact CE2-CG2 3.91Å; F17-V69 HydrophobicContact CZ-CG2 4.13Å; I60-V69 WeakPolarHBondContact O-CB 3.22Å
70T97.1Very high95.4Very high99 Ų9974.1 Ų74.161%0.60740%0.403SS*.EExtended strand (participates in β ladder)trans-100.5-29.8-178.753.10000112.8F9 G10F9-T70 PolarHBondContact O-N 2.92Å; F9-T70 PolarHBondContact O-OG1 2.91Å; G10-T70 VanDerWaalsContact CA-OG1 3.32Å; G10-T70 WeakPolarHBondContact CA-OG1 3.47Å; G10-T70 PolarHBondContact N-OG1 2.87Å
71S97.5Very high95.2Very high59 Ų5981.7 Ų81.741%0.41344%0.438SS..EExtended strand (participates in β ladder)trans-159.8162.1176.554.20000109.7F9F9-S71 WeakPolarHBondContact CB-OG 3.46Å; F9-S71 PolarHBondContact N-O 3.23Å
72H98.2Very high95.1Very high84 Ų8483 Ų8339%0.38944%0.441SS..EExtended strand (participates in β ladder)trans-145.9156.117362.1-82.9000110.3L6 Q7 I60L6-H72 HydrophobicContact CD1-CB 3.98Å; Q7-H72 CarbonylContact O-C 3.53Å; Q7-H72 WeakPolarHBondContact O-CA 3.4Å; Q7-H72 WeakPolarHBondContact O-CB 3.37Å; I60-H72 HydrophobicContact CG2-CB 4.14Å
73Q98.2Very high95.4Very high115 Ų11584 Ų8454%0.53744%0.441SS..EExtended strand (participates in β ladder)trans-123.7136.4171.4-62.6-177.77.800108.5L6 Q7 F9L6-Q73 WeakPolarHBondContact CA-O 3.35Å; L6-Q73 WeakPolarHBondContact CD1-O 3.37Å; Q7-Q73 HydrophobicContact CB-CB 4.38Å; Q7-Q73 PolarHBondContact N-O 3.39Å; Q7-Q73 PolarHBondContact O-N 2.91Å; F9-Q73 HydrophobicContact CE2-CG 4.15Å
74L98.3Very high95.8Very high74 Ų7487.9 Ų87.939%0.38747%0.467SS..EExtended strand (participates in β ladder)trans-128.1130-177.8179.9132.5000109.9I4 H5 L6 I56I4-L74 HydrophobicContact CD1-CD1 3.94Å; H5-L74 WeakPolarHBondContact O-CA 3.43Å; L6-L74 HydrophobicContact CD1-CB 4.38Å; L6-L74 HydrophobicContact CD1-CD1 4.44Å; I56-L74 HydrophobicContact CD1-CD1 3.57Å; I56-L74 HydrophobicContact CG1-CD1 4.05Å; I56-L74 HydrophobicContact CG2-CD1 4.34Å
75E98.5Very high96Very high111 Ų11190.8 Ų90.852%0.51948%0.482SS..EExtended strand (participates in β ladder)trans-127135.7176.2-178.7179.7-167.800109.4I4 H5 L77I4-E75 CarbonylContact C-O 3.48Å; I4-E75 VanDerWaalsContact CA-O 3.26Å; I4-E75 WeakPolarHBondContact CA-O 3.31Å; H5-E75 HydrophobicContact CB-CB 4.39Å; H5-E75 PolarHBondContact N-O 3.19Å; H5-E75 IonicContact ND1-OE2 3.67Å; H5-E75 PolarHBondContact O-N 3.37Å; E75-L77 HydrophobicContact CG-CD2 4.15Å
76E98Very high96.3Very high90 Ų9085.6 Ų85.642%0.42145%0.447SS..EExtended strand (participates in β ladder)trans-82.8138.7169.2-71.2-62.1142.500110.3R2 I4R2-E76 IonicContact CZ-OE1 2.71Å; R2-E76 IonicContact NE-OE1 3.23Å; R2-E76 PolarHBondContact NE-OE1 3.34Å; R2-E76 IonicContact NE-OE2 3.09Å; R2-E76 IonicContact NH2-OE1 2.89Å; R2-E76 PolarHBondContact NH2-OE1 3.42Å; I4-E76 VanDerWaalsContact CG2-OE1 3.27Å; I4-E76 WeakPolarHBondContact CG2-OE1 3.34Å
77L98Very high96.4Very high53 Ų5389.5 Ų89.528%0.27745%0.451SS..EExtended strand (participates in β ladder)trans-121.7161.8-178.8-59.9-177.3000111.3H3 H5 Y44 E75H3-L77 HydrophobicContact CB-CB 4.38Å; H3-L77 PolarHBondContact O-N 3.2Å; H5-L77 HydrophobicContact CB-CD1 3.82Å; H5-L77 HydrophobicContact CB-CD2 4.44Å; H5-L77 HydrophobicContact CB-CG 4.16Å; Y44-L77 HydrophobicContact CD1-CD1 3.74Å; Y44-L77 HydrophobicContact CE1-CD1 3.82Å; E75-L77 HydrophobicContact CG-CD2 4.15Å
78E97.4Very high96.4Very high178 Ų17890.6 Ų90.683%0.83246%0.459SS*.  trans-62.9138.2166.9-70.1-65157.200110.9H3 N80H3-E78 PolarHBondContact ND1-O 3.07Å; E78-N80 PolarHBondContact O-N 3.17Å
79L96.7Very high96.3Very high83 Ų8391.4 Ų91.444%0.43546%0.462SS..  trans-58.5131.4-178.6-65177.5000111.7M1 H3 Q46M1-L79 HydrophobicContact CB-CD1 4.41Å; M1-L79 HydrophobicContact CB-CD2 4.12Å; M1-L79 HydrophobicContact CE-CD1 4.16Å; H3-L79 HydrophobicContact CB-CD2 3.92Å; Q46-L79 HydrophobicContact CG-CD2 4.2Å
80N93.9Very high96.3Very high61 Ų6194.7 Ų94.733%0.32648%0.477SS..  trans-103.2105175.2-174.9-10.1000110.9Q46 E78 K82 L83Q46-N80 PolarHBondContact NE2-O 3.02Å; Q46-N80 PolarHBondContact OE1-O 2.8Å; E78-N80 PolarHBondContact O-N 3.17Å; N80-K82 PolarHBondContact O-N 2.96Å; N80-K82 WeakPolarHBondContact OD1-CB 3.46Å; N80-K82 PolarHBondContact OD1-N 2.99Å; N80-L83 HydrophobicContact CB-CD1 3.99Å; N80-L83 HydrophobicContact CB-CG 4.08Å; N80-L83 PolarHBondContact O-N 3Å
81Q92.1Very high96.2Very high189 Ų18994.4 Ų94.488%0.88347%0.47SS*.THydrogen-bonded Turntrans-73-6.1-179.7-62.2-173.13.700114.4
82K92.9Very high96.2Very high186 Ų18696.4 Ų96.481%0.80947%0.474SS*.THydrogen-bonded Turntrans-87.2-12.8179.1-60.4179.7-179.8175.70113.2N80N80-K82 PolarHBondContact O-N 2.96Å; N80-K82 WeakPolarHBondContact OD1-CB 3.46Å; N80-K82 PolarHBondContact OD1-N 2.99Å
83L93Very high96Very high45 Ų4597.1 Ų97.124%0.23648%0.479CS..  trans-73.7131178.2-63175.9000109.8V31 Q46 N80V31-L83 HydrophobicContact CB-CB 4Å; V31-L83 HydrophobicContact CG2-CB 3.48Å; V31-L83 VanDerWaalsContact CG2-CB 3.48Å; V31-L83 HydrophobicContact CG2-CD1 4.32Å; Q46-L83 HydrophobicContact CB-CD1 4.06Å; N80-L83 HydrophobicContact CB-CD1 3.99Å; N80-L83 HydrophobicContact CB-CG 4.08Å; N80-L83 PolarHBondContact O-N 3Å
84S94.2Very high95.9Very high94 Ų9496 Ų9666%0.65748%0.475SS*.  trans-136.8-16-177.950.10000113.7
85D95.7Very high95.7Very high67 Ų6797.5 Ų97.536%0.35848%0.481SS..SBendtrans-144.5170177.858.5-12000110.6V31 G32 R87V31-D85 WeakPolarHBondContact CA-O 3.3Å; G32-D85 PolarHBondContact N-O 2.84Å; D85-R87 VanDerWaalsContact CG-NH2 3.29Å; D85-R87 IonicContact OD1-CZ 2.61Å; D85-R87 IonicContact OD1-NE 3.11Å; D85-R87 PolarHBondContact OD1-NE 3.15Å; D85-R87 IonicContact OD1-NH2 3.76Å; D85-R87 PolarHBondContact OD1-NH2 3.09Å; D85-R87 IonicContact OD2-CZ 3.46Å; D85-R87 VanDerWaalsContact OD2-CZ 3.23Å; D85-R87 IonicContact OD2-NE 2.83Å; D85-R87 PolarHBondContact OD2-NE 2.86Å; D85-R87 IonicContact OD2-NH2 3.93Å; D85-R87 PolarHBondContact OD2-NH2 2.92Å
86F97.9Very high95.6Very high13 Ų1396.5 Ų96.56%0.05748%0.478CS..EExtended strand (participates in β ladder)trans-106.8119.2172.1-160.6-82.7000110.5T21 Q22 A25 I30 G32 V34 I43 A45 F55T21-F86 HydrophobicContact CG2-CE1 4.18Å; T21-F86 HydrophobicContact CG2-CZ 4.01Å; Q22-F86 HydrophobicContact CB-CD1 4.02Å; Q22-F86 HydrophobicContact CB-CE1 4.27Å; Q22-F86 HydrophobicContact CG-CD1 4.01Å; Q22-F86 PolarHBondContact NE2-O 2.8Å; A25-F86 HydrophobicContact CB-CB 3.83Å; A25-F86 HydrophobicContact CB-CD1 3.68Å; A25-F86 HydrophobicContact CB-CD2 3.36Å; A25-F86 HydrophobicContact CB-CE1 4.01Å; A25-F86 HydrophobicContact CB-CE2 3.74Å; A25-F86 HydrophobicContact CB-CG 3.32Å; A25-F86 HydrophobicContact CB-CZ 4.05Å; I30-F86 HydrophobicContact CG2-CD2 3.96Å; I30-F86 HydrophobicContact CG2-CE2 4.08Å; I30-F86 WeakPolarHBondContact O-CB 3.43Å; G32-F86 VanDerWaalsContact O-CA 3.31Å; G32-F86 WeakPolarHBondContact O-CA 3.23Å; V34-F86 HydrophobicContact CB-CE1 3.91Å; V34-F86 HydrophobicContact CB-CZ 4.11Å; V34-F86 HydrophobicContact CG1-CE1 3.63Å; V34-F86 HydrophobicContact CG1-CZ 4.34Å; I43-F86 HydrophobicContact CG2-CE2 4.45Å; I43-F86 HydrophobicContact CG2-CZ 4.12Å; A45-F86 HydrophobicContact CB-CE2 4.44Å; F55-F86 HydrophobicContact CE2-CE2 4.33Å; F55-F86 HydrophobicContact CE2-CZ 4.3Å; F55-F86 AromaticContact CZ-CE2 3.96Å; F55-F86 HydrophobicContact CZ-CE2 3.96Å; F55-F86 AromaticContact CZ-CZ 3.9Å; F55-F86 HydrophobicContact CZ-CZ 3.9Å
87R97.2Very high95.4Very high131 Ų13197 Ų9749%0.49448%0.482SS..EExtended strand (participates in β ladder)trans-115.9130.4-175-60.7-178.7-176.2150.513.6112G32 T33 V34 D85G32-R87 PolarHBondContact O-N 2.82Å; T33-R87 CarbonylContact C-O 3.59Å; T33-R87 WeakPolarHBondContact CA-O 3.42Å; T33-R87 HydrophobicContact CG2-CB 4.45Å; V34-R87 PolarHBondContact N-O 3.48Å; D85-R87 VanDerWaalsContact CG-NH2 3.29Å; D85-R87 IonicContact OD1-CZ 2.61Å; D85-R87 IonicContact OD1-NE 3.11Å; D85-R87 PolarHBondContact OD1-NE 3.15Å; D85-R87 IonicContact OD1-NH2 3.76Å; D85-R87 PolarHBondContact OD1-NH2 3.09Å; D85-R87 IonicContact OD2-CZ 3.46Å; D85-R87 VanDerWaalsContact OD2-CZ 3.23Å; D85-R87 IonicContact OD2-NE 2.83Å; D85-R87 PolarHBondContact OD2-NE 2.86Å; D85-R87 IonicContact OD2-NH2 3.93Å; D85-R87 PolarHBondContact OD2-NH2 2.92Å
88S96.6Very high95.1Very high44 Ų44100.7 Ų100.731%0.30850%0.5SS..EExtended strand (participates in β ladder)trans-79.4118.7159.8179.30000108.6R18 V34R18-S88 WeakPolarHBondContact CB-OG 3.32Å; V34-S88 WeakPolarHBondContact O-CA 3.49Å
89I94.1Very high94.9Very high117 Ų11793.6 Ų93.660%0.647%0.469SS*.  trans-110.50176.825.5164.5000109.7R18 T33 V34 Q35R18-I89 PolarHBondContact NH1-O 2.82Å; R18-I89 PolarHBondContact NH1-OXT 2.92Å; T33-I89 HydrophobicContact CG2-CD1 3.84Å; T33-I89 HydrophobicContact CG2-CG1 4.18Å; V34-I89 PolarHBondContact O-N 3.33Å; Q35-I89 WeakPolarHBondContact CA-O 3.43Å; Q35-I89 HydrophobicContact CB-CD1 4.22Å; Q35-I89 HydrophobicContact CB-CG1 4.01Å; Q35-I89 VanDerWaalsContact CB-O 3.32Å; Q35-I89 WeakPolarHBondContact CB-O 3.22Å; Q35-I89 HydrophobicContact CG-CD1 4.35Å

Retrieved 89 of 89 residues in 20.4 ms (Link to these results)

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